CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-234.493488
Energy at 298.15K	-234.503229
Nuclear repulsion energy	214.802960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3138	20.67
2	A'	3124	3107	3.34
3	A'	3068	3051	10.13
4	A'	3052	3035	36.98
5	A'	3027	3010	2.80
6	A'	3025	3008	43.14
7	A'	2966	2950	20.21
8	A'	2908	2892	32.96
9	A'	1648	1638	12.23
10	A'	1600	1591	1.45
11	A'	1476	1468	5.12
12	A'	1440	1432	10.36
13	A'	1427	1419	9.00
14	A'	1381	1373	0.71
15	A'	1367	1359	2.67
16	A'	1348	1341	8.39
17	A'	1293	1286	0.71
18	A'	1278	1271	10.20
19	A'	1145	1139	0.21
20	A'	1044	1038	2.38
21	A'	1021	1015	4.76
22	A'	909	904	1.81
23	A'	781	776	5.26
24	A'	702	698	1.76
25	A'	415	412	0.45
26	A'	276	274	2.06
27	A'	184	183	0.29
28	A"	3037	3021	27.45
29	A"	2918	2902	21.04
30	A"	1468	1459	3.91
31	A"	1266	1259	0.26
32	A"	1072	1066	2.98
33	A"	1024	1018	7.50
34	A"	967	962	1.47
35	A"	887	882	29.85
36	A"	818	813	1.55
37	A"	746	742	1.01
38	A"	620	616	16.69
39	A"	378	376	0.00
40	A"	288	287	0.01
41	A"	129	128	0.12
42	A"	79	78	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-2.070	1.262	0.000
C2	-1.232	0.555	0.000
H3	0.021	2.218	0.000
C4	0.000	1.121	0.000
H5	1.402	-0.572	0.000
C6	1.328	0.516	0.000
H7	3.451	0.762	0.000
H8	2.456	2.330	0.000
C9	2.469	1.237	0.000
H10	-2.390	-0.995	0.872
H11	-2.390	-0.995	-0.872
C12	-1.716	-0.880	0.000
H13	-1.240	-3.004	0.000
H14	-0.058	-2.023	-0.892
H15	-0.058	-2.023	0.892
C16	-0.703	-2.042	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0971	2.2987	2.0750	3.9270	3.4793	5.5437	4.6501	4.5395	2.4416	2.4416	2.1717	4.3467	3.9546	3.9546	3.5763
C2	1.0971		2.0815	1.3553	2.8647	2.5600	4.6871	4.0924	3.7632	2.1230	2.1230	1.5147	3.5592	2.9698	2.9698	2.6505
H3	2.2987	2.0815		1.0974	3.1129	2.1460	3.7264	2.4376	2.6377	4.1107	4.1107	3.5515	5.3720	4.3347	4.3347	4.3212
C4	2.0750	1.3553	1.0974		2.1977	1.4592	3.4695	2.7374	2.4720	3.3093	3.3093	2.6358	4.3071	3.2685	3.2685	3.2402
H5	3.9270	2.8647	3.1129	2.1977		1.0904	2.4446	3.0873	2.1002	3.9145	3.9145	3.1334	3.5914	2.2442	2.2442	2.5683
C6	3.4793	2.5600	2.1460	1.4592	1.0904		2.1370	2.1360	1.3499	4.1076	4.1076	3.3491	4.3575	3.0278	3.0278	3.2670
H7	5.5437	4.6871	3.7264	3.4695	2.4446	2.1370		1.8575	1.0906	6.1619	6.1619	5.4216	6.0157	4.5684	4.5684	5.0123
H8	4.6501	4.0924	2.4376	2.7374	3.0873	2.1360	1.8575		1.0931	5.9417	5.9417	5.2640	6.4896	5.1060	5.1060	5.3944
C9	4.5395	3.7632	2.6377	2.4720	2.1002	1.3499	1.0906	1.0931		5.4186	5.4186	4.6904	5.6346	4.2210	4.2210	4.5631
H10	2.4416	2.1230	4.1107	3.3093	3.9145	4.1076	6.1619	5.9417	5.4186		1.7441	1.1084	2.4736	3.0991	2.5484	2.1684
H11	2.4416	2.1230	4.1107	3.3093	3.9145	4.1076	6.1619	5.9417	5.4186	1.7441		1.1084	2.4736	2.5484	3.0991	2.1684
C12	2.1717	1.5147	3.5515	2.6358	3.1334	3.3491	5.4216	5.2640	4.6904	1.1084	1.1084		2.1767	2.2021	2.2021	1.5414
H13	4.3467	3.5592	5.3720	4.3071	3.5914	4.3575	6.0157	6.4896	5.6346	2.4736	2.4736	2.1767		1.7756	1.7756	1.1014
H14	3.9546	2.9698	4.3347	3.2685	2.2442	3.0278	4.5684	5.1060	4.2210	3.0991	2.5484	2.2021	1.7756		1.7834	1.1006
H15	3.9546	2.9698	4.3347	3.2685	2.2442	3.0278	4.5684	5.1060	4.2210	2.5484	3.0991	2.2021	1.7756	1.7834		1.1006
C16	3.5763	2.6505	4.3212	3.2402	2.5683	3.2670	5.0123	5.3944	4.5631	2.1684	2.1684	1.5414	1.1014	1.1006	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.184	H1	C2	C12	111.503
C2	C4	H3	115.738	C2	C4	C6	130.867
C2	C12	H10	107.046	C2	C12	H11	107.046
C2	C12	C16	120.286	H3	C4	C6	113.395
C4	C2	C12	133.313	C4	C6	H5	118.364
C4	C6	C9	123.241	H5	C6	C9	118.395
C6	C9	H7	121.878	C6	C9	H8	121.575
H7	C9	H8	116.547	H10	C12	H11	103.773
H10	C12	C16	108.735	H11	C12	C16	108.735
C12	C16	H13	109.780	C12	C16	H14	111.837
C12	C16	H15	111.837	H13	C16	H14	107.484
H13	C16	H15	107.484	H14	C16	H15	108.227

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	H	0.065
2	C	-0.028
3	H	0.056
4	C	-0.030
5	H	0.063
6	C	0.026
7	H	0.091
8	H	0.084
9	C	-0.302
10	H	0.097
11	H	0.097
12	C	-0.189
13	H	0.092
14	H	0.113
15	H	0.113
16	C	-0.346

	x	y	z	Total
	-0.583	-0.500	0.000	0.768
CHELPG
AIM
ESP

	x	y	z
x	15.625	2.695	0.000
y	2.695	10.817	0.000
z	0.000	0.000	5.888

<r²>	222.660
(<r²>)^1/2	14.922

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)